ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine

C27H42F3N — CID 176958253

IUPACethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine
SMILESC=C/C(=C\C=C(/CCC)CNC1CCCC(/C(C)=C\C=C\CC)=C1C)C(F)(F)F.CC
InChIInChI=1S/C25H36F3N.C2H6/c1-6-9-10-13-19(4)23-14-11-15-24(20(23)5)29-18-21(12-7-2)16-17-22(8-3)25(26,27)28;1-2/h8-10,13,16-17,24,29H,3,6-7,11-12,14-15,18H2,1-2,4-5H3;1-2H3/b10-9+,19-13-,21-16+,22-17+;
InChIKeyMOCIYZINBXUFPC-UWSHWVKKSA-N
MW437.63 g/mol
LogP8.78
Rot. Bonds10

About ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine

ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine (PubChem CID 176958253) has the molecular formula C27H42F3N and a molecular weight of 437.63 g/mol. Its IUPAC name is ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Nameethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine
PubChem CID176958253
Molecular FormulaC27H42F3N
Molecular Weight437.63 g/mol
Exact Mass437.33
IUPAC Nameethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine
SMILESC=C/C(=C\C=C(/CCC)CNC1CCCC(/C(C)=C\C=C\CC)=C1C)C(F)(F)F.CC
InChIInChI=1S/C25H36F3N.C2H6/c1-6-9-10-13-19(4)23-14-11-15-24(20(23)5)29-18-21(12-7-2)16-17-22(8-3)25(26,27)28;1-2/h8-10,13,16-17,24,29H,3,6-7,11-12,14-15,18H2,1-2,4-5H3;1-2H3/b10-9+,19-13-,21-16+,22-17+;
InChIKeyMOCIYZINBXUFPC-UWSHWVKKSA-N
XLogP8.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine?
The IUPAC name of ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine (CID 176958253) is ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine.
What is the SMILES notation for ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine?
The canonical SMILES for ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine is C=C/C(=C\C=C(/CCC)CNC1CCCC(/C(C)=C\C=C\CC)=C1C)C(F)(F)F.CC.
What is the InChIKey of ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine?
The InChIKey is MOCIYZINBXUFPC-UWSHWVKKSA-N. The full InChI is InChI=1S/C25H36F3N.C2H6/c1-6-9-10-13-19(4)23-14-11-15-24(20(23)5)29-18-21(12-7-2)16-17-22(8-3)25(26,27)28;1-2/h8-10,13,16-17,24,29H,3,6-7,11-12,14-15,18H2,1-2,4-5H3;1-2H3/b10-9+,19-13-,21-16+,22-17+;.
What are the key properties of ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine?
ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine has a molecular weight of 437.63 g/mol, XLogP of 8.78, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2Z,4E)-hepta-2,4-dien-2-yl]-2-methyl-N-[(2E,4E)-2-propyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 176958253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).